Geometry & MOs

Info

ID:	133917
PubChem CID:	51613943
Reduced:	BrON4C18H22 (1)
Stoich.:	ABC4D18E22 (1)
Weight, g/mol:	427.071513
ΔH_f, kcal/mol:	31.76
Dipole, Da:	2.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.126841
Charge, e:	0

Chem-info

IUPAC name:

5-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-6-N-(2,5-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC2=CC=CC=C2)CC(=O)NC3=NC=C(C=C3)Br

DOS

IR

Vibrations